Information card for entry 1512749

Structure parameters

• Formula: C43 H57 Ba N3 O2
• Calculated formula: C43 H57 Ba N3 O2
• SMILES: [Ba]([n]1ccccc1)([n]1ccccc1)([n]1ccccc1)(Oc1c(C(C)(C)C)cccc1C(C)(C)C)Oc1c(cccc1C(C)(C)C)C(C)(C)C
• Title of publication: Synthesis and characterization of the heavy alkaline earth aryloxide congeners
• Authors of publication: Timothy J. Boyle; Leigh Anna M. Steele; Alia Saad
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2013
• Journal volume: 394
• Pages of publication: 259 - 268
• a: 13.5933 ± 0.0013 Å
• b: 14.5727 ± 0.0013 Å
• c: 21.541 ± 0.002 Å
• α: 90°
• β: 99.648 ± 0.001°
• γ: 90°
• Cell volume: 4206.7 ± 0.7 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0311
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.0914
• Goodness-of-fit parameter for all reflections included in the refinement: 0.805
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No